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小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » MS » 优化结构出错，没提示在哪错的，求助！
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shangxh

新虫 (正式写手)

[求助] 优化结构出错，没提示在哪错的，求助！

%chk=2-opt.chk
%mem=4gb
%nproc=4
#p b3lyp/genecp opt iop(6/7=3) test

opt

0 1

分子坐标

C H O N F P 0
6-31G*
****
Ir 0
lanl2dz
****

Ir 0
lanl2dz

下面是输出文件：

Leave Link  401 at Thu Nov  3 23:14:57 2011, MaxMem=  536870912 cpu:     122.0
(Enter /plate/wu_user1/g09//g09/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
       796159 words used for storage of precomputed grid.
IEnd=     3540294 IEndB=     3540294 NGot=   536870912 MDV=   534252611
LenX=   534252611 LenY=   533347259
Fock matrices will be formed incrementally for  20 cycles.

Cycle   1  Pass 1  IDiag  1:
FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=       0 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC:   9
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
E= -3270.70123557633   
DIIS: error= 4.86D-02 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin= -3270.70123557633     IErMin= 1 ErrMin= 4.86D-02
ErrMax= 4.86D-02 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 2.39D+00
IDIUse=3 WtCom= 5.14D-01 WtEn= 4.86D-01
Coeff-Com:  0.100D+01
Coeff-En:   0.100D+01
Coeff:      0.100D+01
Gap=     0.657 Goal=   None    Shift=    0.000
GapD=    0.657 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.06D-02 MaxDP=8.24D-01              OVMax= 5.30D-01

Cycle   2  Pass 1  IDiag  1:
RMSU=  3.75D-03    CP:  1.00D+00
E= -3270.28870575328     Delta-E=        0.412529823046 Rises=F Damp=T
DIIS: error= 2.71D-02 at cycle   2 NSaved=   2.
NSaved= 2 IEnMin= 1 EnMin= -3270.70123557633     IErMin= 2 ErrMin= 2.71D-02
ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 8.97D-01 BMatP= 2.39D+00
IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01
Coeff-Com:  0.336D+00 0.664D+00
Coeff-En:   0.557D+00 0.443D+00
Coeff:      0.396D+00 0.604D+00
Gap=     0.035 Goal=   None    Shift=    0.000
RMSDP=5.87D-03 MaxDP=5.83D-01 DE= 4.13D-01 OVMax= 9.98D-01

Cycle   3  Pass 1  IDiag  1:
RMSU=  2.39D-03    CP:  9.55D-01  1.03D-01
E= -3265.06044041376     Delta-E=        5.228265339529 Rises=F Damp=F
DIIS: error= 4.90D-02 at cycle   3 NSaved=   3.
NSaved= 3 IEnMin= 1 EnMin= -3270.70123557633     IErMin= 2 ErrMin= 2.71D-02
ErrMax= 4.90D-02 EMaxC= 1.00D-01 BMatC= 5.46D+00 BMatP= 8.97D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did    11 forward-backward iterations
Coeff-En:   0.371D+00 0.500D+00 0.129D+00
Coeff:      0.371D+00 0.500D+00 0.129D+00
Gap=    -0.021 Goal=   None    Shift=    0.000
RMSDP=3.23D-03 MaxDP=5.68D-01 DE= 5.23D+00 OVMax= 5.00D-01

Cycle   4  Pass 1  IDiag  1:
RMSU=  1.33D-03    CP:  9.72D-01  3.42D-01  3.25D-01
E= -3272.58974476742     Delta-E=       -7.529304353660 Rises=F Damp=F
DIIS: error= 2.44D-02 at cycle   4 NSaved=   4.
NSaved= 4 IEnMin= 4 EnMin= -3272.58974476742     IErMin= 4 ErrMin= 2.44D-02
ErrMax= 2.44D-02 EMaxC= 1.00D-01 BMatC= 4.73D-01 BMatP= 8.97D-01
IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
EnCoef did     4 forward-backward iterations
Coeff-Com:  0.242D+00 0.158D+00 0.636D-01 0.536D+00
Coeff-En:   0.163D+00 0.000D+00 0.106D-02 0.836D+00
Coeff:      0.223D+00 0.120D+00 0.484D-01 0.609D+00
Gap=     0.176 Goal=   None    Shift=    0.000
RMSDP=1.75D-03 MaxDP=2.58D-01 DE=-7.53D+00 OVMax= 2.66D-01

Cycle   5  Pass 1  IDiag  1:
RMSU=  6.88D-04    CP:  9.69D-01  1.11D-01  2.75D-01  5.97D-01
E= -3272.80991397267     Delta-E=       -0.220169205251 Rises=F Damp=F
DIIS: error= 2.42D-02 at cycle   5 NSaved=   5.
NSaved= 5 IEnMin= 5 EnMin= -3272.80991397267     IErMin= 5 ErrMin= 2.42D-02
ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 4.73D-01
IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01
Coeff-Com:  0.111D+00 0.316D-01 0.794D-02 0.451D+00 0.398D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.375D+00 0.625D+00
Coeff:      0.838D-01 0.240D-01 0.602D-02 0.433D+00 0.453D+00
Gap=     0.149 Goal=   None    Shift=    0.000
RMSDP=8.63D-04 MaxDP=1.55D-01 DE=-2.20D-01 OVMax= 1.30D-01

Cycle   6  Pass 1  IDiag  1:
RMSU=  2.30D-04    CP:  9.71D-01  1.89D-01  2.76D-01  7.67D-01  3.81D-01
E= -3273.02802818495     Delta-E=       -0.218114212277 Rises=F Damp=F
DIIS: error= 4.58D-03 at cycle   6 NSaved=   6.
NSaved= 6 IEnMin= 6 EnMin= -3273.02802818495     IErMin= 6 ErrMin= 4.58D-03
ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.53D-01
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02
Coeff-Com: -0.407D-02 0.550D-02 0.315D-02 0.964D-01 0.260D+00 0.639D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.885D-01 0.912D+00
Coeff:     -0.388D-02 0.524D-02 0.300D-02 0.920D-01 0.252D+00 0.651D+00
Gap=     0.139 Goal=   None    Shift=    0.000
RMSDP=2.62D-04 MaxDP=2.96D-02 DE=-2.18D-01 OVMax= 2.62D-02

Cycle   7  Pass 1  IDiag  1:
RMSU=  1.12D-04    CP:  9.71D-01  1.79D-01  2.85D-01  7.58D-01  5.33D-01
                    CP:  5.88D-01
E= -3273.04352236981     Delta-E=       -0.015494184861 Rises=F Damp=F
DIIS: error= 1.32D-03 at cycle   7 NSaved=   7.
NSaved= 7 IEnMin= 7 EnMin= -3273.04352236981     IErMin= 7 ErrMin= 1.32D-03
ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 2.08D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
Coeff-Com: -0.184D-01 0.600D-02 0.229D-02-0.115D-01 0.104D+00 0.426D+00
Coeff-Com:  0.492D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.156D+00
Coeff-En:   0.844D+00
Coeff:     -0.182D-01 0.592D-02 0.226D-02-0.114D-01 0.102D+00 0.423D+00
Coeff:      0.496D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=1.11D-04 MaxDP=6.39D-03 DE=-1.55D-02 OVMax= 1.33D-02

Cycle   8  Pass 1  IDiag  1:
RMSU=  3.96D-05    CP:  9.70D-01  1.76D-01  2.88D-01  7.58D-01  5.29D-01
                    CP:  7.53D-01  5.18D-01
E= -3273.04734192268     Delta-E=       -0.003819552878 Rises=F Damp=F
DIIS: error= 4.17D-04 at cycle   8 NSaved=   8.
NSaved= 8 IEnMin= 8 EnMin= -3273.04734192268     IErMin= 8 ErrMin= 4.17D-04
ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 4.19D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
Coeff-Com: -0.991D-02 0.403D-02 0.817D-03-0.154D-01 0.395D-01 0.187D+00
Coeff-Com:  0.289D+00 0.505D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En:   0.405D-02 0.996D+00
Coeff:     -0.987D-02 0.401D-02 0.814D-03-0.153D-01 0.393D-01 0.186D+00
Coeff:      0.287D+00 0.507D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=2.99D-05 MaxDP=1.72D-03 DE=-3.82D-03 OVMax= 4.23D-03

Cycle   9  Pass 1  IDiag  1:
RMSU=  1.20D-05    CP:  9.70D-01  1.77D-01  2.87D-01  7.57D-01  5.30D-01
                    CP:  7.60D-01  5.97D-01  6.38D-01
E= -3273.04765214842     Delta-E=       -0.000310225734 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle   9 NSaved=   9.
NSaved= 9 IEnMin= 9 EnMin= -3273.04765214842     IErMin= 9 ErrMin= 1.21D-04
ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 3.18D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.816D-02 0.430D-01
Coeff-Com:  0.894D-01 0.265D+00 0.603D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En:   0.000D+00 0.000D+00 0.100D+01
Coeff:     -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.815D-02 0.430D-01
Coeff:      0.893D-01 0.265D+00 0.603D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=8.88D-06 MaxDP=4.52D-04 DE=-3.10D-04 OVMax= 1.28D-03

Cycle  10  Pass 1  IDiag  1:
RMSU=  4.72D-06    CP:  9.70D-01  1.76D-01  2.87D-01  7.57D-01  5.31D-01
                    CP:  7.63D-01  5.99D-01  7.03D-01  7.70D-01
E= -3273.04767528988     Delta-E=       -0.000023141463 Rises=F Damp=F
DIIS: error= 4.63D-05 at cycle  10 NSaved=  10.
NSaved=10 IEnMin=10 EnMin= -3273.04767528988     IErMin=10 ErrMin= 4.63D-05
ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.53D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02
Coeff-Com:  0.187D-01 0.101D+00 0.361D+00 0.521D+00
Coeff:     -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02
Coeff:      0.187D-01 0.101D+00 0.361D+00 0.521D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=3.65D-06 MaxDP=2.24D-04 DE=-2.31D-05 OVMax= 4.39D-04

Cycle  11  Pass 1  IDiag  1:
RMSU=  1.65D-06    CP:  9.70D-01  1.76D-01  2.87D-01  7.57D-01  5.31D-01
                    CP:  7.63D-01  6.05D-01  7.14D-01  8.34D-01  6.66D-01
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明月
1楼 2011-11-04 09:44:29
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frank797

铜虫 (正式写手)
这个是。com文件，算出来后跟楼主的一样一样的。请大家帮忙分析一下哦，非常感谢。小弟初来咋到，新手一个，还望各位大侠给力，帮忙
%chk=rout1-int1-opt4.chk
%mem=4gb
%nproc=4
#b3lyp/6-31+g* opt=maxcycle=500

opt

0 1
C     0.000000     0.000000     0.000000
C     0.000000     0.000000     1.395425
C     1.226825     0.000000     2.062147
C     2.440216     0.001727     1.364530
C     2.411822     0.012877    -0.027434
C     1.196134     0.012172    -0.731883
S     1.315343     0.027181     3.842683
O     0.888571     1.358844     4.396790
B    -0.719067     2.150451     4.526555
F    -1.299978     1.918412     3.316106
C     1.188060     0.028044    -2.241610
O     2.658771    -0.381517     4.267697
N     0.096477    -1.059588     4.282844
C    -0.015124    -1.384164     5.722687
C     0.489125    -2.404013     4.766046
F    -0.319934     3.417110     4.763888
F    -1.276045     1.482654     5.573056
H     0.703888    -0.929194     6.400026
H    -1.041946    -1.397278     6.074270
H    -0.160738    -3.194848     4.401870
H     1.552756    -2.631264     4.789003
H     3.381917    -0.016150     1.902868
H     3.351247     0.017576    -0.575217
H    -0.951181    -0.003204    -0.526036
H    -0.930039     0.005963     1.949454
H     0.170822    -0.044125    -2.638193
H     1.633535     0.953836    -2.626801
H     1.770960    -0.806313    -2.650254
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努力锻造能写会道的自己！
7楼2012-03-19 16:53:25
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查看全部 7 个回答

caijj09

木虫 (职业作家)
这是用MS模拟的吗？
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自强不息
2楼2011-11-04 11:08:15
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gazelle0214

银虫 (小有名气)

【答案】应助回帖

★
ghcacj(金币+1): 谢谢 2011-11-04 22:03:36
你这个作业中断，是机器中断作业才停的。你可以重新提交作业再试试。
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3楼2011-11-04 11:12:41
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shangxh

新虫 (正式写手)
是机器和g09不兼容的问题，用g03就可以了
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明月
4楼2011-11-04 13:45:29
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